N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 395058
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nc2n(c1)c(C)ccc2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H18N4OS/c1-10-5-4-6-14-19-13(9-20(10)14)16(21)17-8-7-15-18-11(2)12(3)22-15/h4-6,9H,7-8H2,1-3H3,(H,17,21)
• InChIKey: UNVYCGBSLFPEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.678105
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8836979
• LogD (pH = 7.4): 1.8898742
• Log P: 1.8899535
• 摩尔折射率: 88.1844 cm^3
• 极化性: 32.483482 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.04
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4